[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

C23H26N2O5 — CID 7213113

IUPAC[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)CCC(=O)c1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C23H26N2O5/c1-4-24-23(29)25-22(28)21(17-8-6-5-7-9-17)30-20(27)13-12-19(26)18-14-15(2)10-11-16(18)3/h5-11,14,21H,4,12-13H2,1-3H3,(H2,24,25,28,29)/t21-/m0/s1
InChIKeyRNSMPJZMNGAMAG-NRFANRHFSA-N
MW410.47 g/mol
LogP3.40
Rot. Bonds8

About [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (PubChem CID 7213113) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
PubChem CID7213113
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)CCC(=O)c1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C23H26N2O5/c1-4-24-23(29)25-22(28)21(17-8-6-5-7-9-17)30-20(27)13-12-19(26)18-14-15(2)10-11-16(18)3/h5-11,14,21H,4,12-13H2,1-3H3,(H2,24,25,28,29)/t21-/m0/s1
InChIKeyRNSMPJZMNGAMAG-NRFANRHFSA-N
XLogP3.40
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,4-dimethylbenzoate
CID 8647828
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7815250
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750970
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] propanoate
CID 7851438
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7810050
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-methylphenyl)acetate
CID 55358992
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methylphenoxy)acetate
CID 7853563
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923913
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-phenylacetate
CID 7875023
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 8708894
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2,5-dimethylbenzoate
CID 2674912
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-hydroxy-4-methylbenzoate
CID 55460171

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (CID 7213113) is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is CCNC(=O)NC(=O)[C@@H](OC(=O)CCC(=O)c1cc(C)ccc1C)c1ccccc1.
What is the InChIKey of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The InChIKey is RNSMPJZMNGAMAG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-4-24-23(29)25-22(28)21(17-8-6-5-7-9-17)30-20(27)13-12-19(26)18-14-15(2)10-11-16(18)3/h5-11,14,21H,4,12-13H2,1-3H3,(H2,24,25,28,29)/t21-/m0/s1.
What are the key properties of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate has a molecular weight of 410.47 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 7213113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).